2-(3-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide

C16H13N3O4S — CID 731662

IUPAC2-(3-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
SMILESCc1cccc(OCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1
InChIInChI=1S/C16H13N3O4S/c1-10-3-2-4-12(7-10)23-9-15(20)18-16-17-13-6-5-11(19(21)22)8-14(13)24-16/h2-8H,9H2,1H3,(H,17,18,20)
InChIKeyNWJLMOUTCMEVGX-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.53
Rot. Bonds5

About 2-(3-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide

2-(3-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 731662) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(3-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
PubChem CID731662
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name2-(3-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
SMILESCc1cccc(OCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1
InChIInChI=1S/C16H13N3O4S/c1-10-3-2-4-12(7-10)23-9-15(20)18-16-17-13-6-5-11(19(21)22)8-14(13)24-16/h2-8H,9H2,1H3,(H,17,18,20)
InChIKeyNWJLMOUTCMEVGX-UHFFFAOYSA-N
XLogP3.53
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(3-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide (CID 731662) is 2-(3-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(3-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(3-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide is Cc1cccc(OCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1.
What is the InChIKey of 2-(3-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is NWJLMOUTCMEVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-10-3-2-4-12(7-10)23-9-15(20)18-16-17-13-6-5-11(19(21)22)8-14(13)24-16/h2-8H,9H2,1H3,(H,17,18,20).
What are the key properties of 2-(3-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?
2-(3-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 343.36 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 731662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).